Compile Data Set for Download or QSAR
Found 2186 with Last Name = 'kania' and Initial = 'rs'
TargetCyclin-dependent kinase 4/G1/S-specific cyclin-D1(Homo sapiens (Human))
Pfizer Inc.

US Patent
LigandPNGBDBM533367(US11220494, Example A25)
Show SMILES CC(C)c1n(C)nc2c(F)cc(cc12)-c1nc(N[C@@H]2CCN(C[C@H]2O)S(C)(=O)=O)ncc1Cl
Show InChI InChI=1S/C21H26ClFN6O3S/c1-11(2)20-13-7-12(8-15(23)19(13)27-28(20)3)18-14(22)9-24-21(26-18)25-16-5-6-29(10-17(16)30)33(4,31)32/h7-9,11,16-17,30H,5-6,10H2,1-4H3,(H,24,25,26)/t16-,17-/m1/s1
Affinity DataKi:  0nMAssay Description:The purpose CDK4/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by us...More data for this Ligand-Target Pair
Ligand Info
TargetCyclin-dependent kinase 4/G1/S-specific cyclin-D1(Homo sapiens (Human))
Pfizer Inc.

US Patent
LigandPNGBDBM462197(US10766884, Example F15 | US11220494, Example F15)
Show SMILES CC(C)(C)n1cnc2c(F)cc(cc12)-c1nc(N[C@@H]2CCN(C[C@H]2O)S(C)(=O)=O)ncc1F
Show InChI InChI=1S/C21H26F2N6O3S/c1-21(2,3)29-11-25-19-13(22)7-12(8-16(19)29)18-14(23)9-24-20(27-18)26-15-5-6-28(10-17(15)30)33(4,31)32/h7-9,11,15,17,30H,5-6,10H2,1-4H3,(H,24,26,27)/t15-,17-/m1/s1
Affinity DataKi:  0nMAssay Description:The purpose CDK4/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by us...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Pfizer Inc.

US Patent
LigandPNGBDBM435691(US10570121, Example 197 | US10570121, Example 198)
Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCc2c(C)cc(C(C)C3COC3)c(Cl)c2C1=O
Affinity DataKi:  0.0100nMAssay Description:A. Compound preparation1. Prepare 10 mM stock solutions in 100% DMSO from solid material2. Serial dilute 10 mM compound stocks either 2 or 3-fold in ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Pfizer Inc.

US Patent
LigandPNGBDBM435577(US10570121, Example 87)
Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(C)C3CN(C)C3)c(Cl)c2C1=O
Affinity DataKi:  0.0100nMAssay Description:A. Compound preparation1. Prepare 10 mM stock solutions in 100% DMSO from solid material2. Serial dilute 10 mM compound stocks either 2 or 3-fold in ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
LigandPNGBDBM340384(US9758538, Example 72)
Show SMILES COC(=O)N1CC[C@@](CO)(C1)Nc1nc(nc(c1F)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C19H25FN8O4/c1-31-18(30)28-3-2-19(10-28,11-29)26-15-13(20)14(12-8-22-16(21)23-9-12)24-17(25-15)27-4-6-32-7-5-27/h8-9,29H,2-7,10-11H2,1H3,(H2,21,22,23)(H,24,25,26)/t19-/m0/s1
Affinity DataKi: <0.0180nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
LigandPNGBDBM207378(US9260439, 262)
Show SMILES CC(C)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C23H32N8O2/c1-15(2)20(32)30-7-5-23(3,14-30)31-6-4-17-18(16-12-25-21(24)26-13-16)27-22(28-19(17)31)29-8-10-33-11-9-29/h12-13,15H,4-11,14H2,1-3H3,(H2,24,25,26)/t23-/m0/s1
Affinity DataKi: <0.0180nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
LigandPNGBDBM340336(US9758538, Example 24)
Show SMILES CC(C)(C)OC(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1
Show InChI InChI=1S/C22H32N8O4/c1-21(2,3)34-20(32)30-5-4-22(13-30,14-31)28-17-10-16(15-11-24-18(23)25-12-15)26-19(27-17)29-6-8-33-9-7-29/h10-12,31H,4-9,13-14H2,1-3H3,(H2,23,24,25)(H,26,27,28)/t22-/m0/s1
Affinity DataKi: <0.0180nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
LigandPNGBDBM207217(US9260439, 194 | US9260439, 238 | US9260439, 239)
Show SMILES CC(C)(C)OC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C24H34N8O3/c1-23(2,3)35-22(33)31-8-6-24(4,15-31)32-7-5-17-18(16-13-26-20(25)27-14-16)28-21(29-19(17)32)30-9-11-34-12-10-30/h13-14H,5-12,15H2,1-4H3,(H2,25,26,27)/t24-/m0/s1
Affinity DataKi: <0.0180nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
LigandPNGBDBM340314((Scheme A): Preparation of 2,2-difluoroethyl (3S)-...)
Show SMILES Nc1ncc(cn1)-c1nc(nc(N[C@@]2(CO)CCN(C2)C(=O)OCC(F)F)c1F)N1CCOCC1
Show InChI InChI=1S/C20H25F3N8O4/c21-13(22)9-35-19(33)31-2-1-20(10-31,11-32)29-16-14(23)15(12-7-25-17(24)26-8-12)27-18(28-16)30-3-5-34-6-4-30/h7-8,13,32H,1-6,9-11H2,(H2,24,25,26)(H,27,28,29)/t20-/m0/s1
Affinity DataKi: <0.0180nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
LigandPNGBDBM207196(US9260439, 173)
Show SMILES CNS(=O)(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C20H29N9O3S/c1-20(4-6-28(13-20)33(30,31)22-2)29-5-3-15-16(14-11-23-18(21)24-12-14)25-19(26-17(15)29)27-7-9-32-10-8-27/h11-12,22H,3-10,13H2,1-2H3,(H2,21,23,24)/t20-/m0/s1
Affinity DataKi: <0.0180nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
LigandPNGBDBM340346(US9758538, Example 34)
Show SMILES COC(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1
Show InChI InChI=1S/C19H26N8O4/c1-30-18(29)27-3-2-19(11-27,12-28)25-15-8-14(13-9-21-16(20)22-10-13)23-17(24-15)26-4-6-31-7-5-26/h8-10,28H,2-7,11-12H2,1H3,(H2,20,21,22)(H,23,24,25)/t19-/m0/s1
Affinity DataKi:  0.0190nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProto-oncogene tyrosine-protein kinase ROS(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018830(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
Affinity DataKi: <0.0200nMAssay Description:Inhibition of ROS1 (unknown origin) by off-chip mobility shift assayMore data for this Ligand-Target Pair
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018836(CHEMBL3286826)
Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12
Show InChI InChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1
Affinity DataKi: <0.0200nMAssay Description:Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...More data for this Ligand-Target Pair
TargetProto-oncogene tyrosine-protein kinase ROS(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50448785(CHEMBL3128069)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1
Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
Affinity DataKi:  0.0200nMAssay Description:Inhibition of ROS1 (unknown origin) by Pfizer mobility shift assayMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Pfizer Inc.

US Patent
LigandPNGBDBM50246932(CHEMBL4073864 | US10570121, Example 112)
Show SMILES COC(C1CCN(CC1)C(=O)CO)c1cc(Cl)c2CCN(Cc3c(OC)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C26H31Cl2N3O6/c1-14-10-20(36-2)18(25(34)29-14)12-31-9-6-16-19(27)11-17(23(28)22(16)26(31)35)24(37-3)15-4-7-30(8-5-15)21(33)13-32/h10-11,15,24,32H,4-9,12-13H2,1-3H3,(H,29,34)
Affinity DataKi:  0.0200nMAssay Description:A. Compound preparation1. Prepare 10 mM stock solutions in 100% DMSO from solid material2. Serial dilute 10 mM compound stocks either 2 or 3-fold in ...More data for this Ligand-Target Pair
LigandPNGBDBM340391(US9758538, Example 79)
Show SMILES Nc1ncc(cn1)-c1cc(N[C@@]2(CO)CCN(C2)C(=O)OCC(F)F)nc(n1)N1CCOCC1
Show InChI InChI=1S/C20H26F2N8O4/c21-15(22)10-34-19(32)30-2-1-20(11-30,12-31)28-16-7-14(13-8-24-17(23)25-9-13)26-18(27-16)29-3-5-33-6-4-29/h7-9,15,31H,1-6,10-12H2,(H2,23,24,25)(H,26,27,28)/t20-/m0/s1
Affinity DataKi:  0.0210nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
LigandPNGBDBM207236(US9260439, 213)
Show SMILES COC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C21H28N8O3/c1-21(4-6-28(13-21)20(30)31-2)29-5-3-15-16(14-11-23-18(22)24-12-14)25-19(26-17(15)29)27-7-9-32-10-8-27/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)/t21-/m0/s1
Affinity DataKi: <0.0230nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
LigandPNGBDBM207028(US9260439, 10 | US9260439, 4)
Show SMILES CC(C)(N)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C23H33N9O2/c1-22(2,25)19(33)31-7-5-23(3,14-31)32-6-4-16-17(15-12-26-20(24)27-13-15)28-21(29-18(16)32)30-8-10-34-11-9-30/h12-13H,4-11,14,25H2,1-3H3,(H2,24,26,27)/t23-/m0/s1
Affinity DataKi:  0.0230nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
LigandPNGBDBM207172(US9260439, 149)
Show SMILES C[C@@]1(CCN(C1)S(C)(=O)=O)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C20H28N8O3S/c1-20(4-6-27(13-20)32(2,29)30)28-5-3-15-16(14-11-22-18(21)23-12-14)24-19(25-17(15)28)26-7-9-31-10-8-26/h11-12H,3-10,13H2,1-2H3,(H2,21,22,23)/t20-/m0/s1
Affinity DataKi: <0.0290nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(BtCoV)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | US11524940, Compound 74...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.0300nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
Ligand InfoPurchasePDB
LigandPNGBDBM207391(US9260439, 275)
Show SMILES CC(C)(O)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C23H32N8O3/c1-22(2,33)19(32)30-7-5-23(3,14-30)31-6-4-16-17(15-12-25-20(24)26-13-15)27-21(28-18(16)31)29-8-10-34-11-9-29/h12-13,33H,4-11,14H2,1-3H3,(H2,24,25,26)/t23-/m0/s1
Affinity DataKi:  0.0300nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(BtCoV)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | US11524940, Compound 74...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.0300nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
Ligand InfoPurchasePDB
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519706(US11142525, Example 107)
Show SMILES CC(C)n1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CN)N2CCC[C@H]2C)C1=O
Show InChI InChI=1S/C23H28N8O/c1-14(2)31-13-25-28-22(31)18-7-4-8-20(26-18)30-12-17-16(23(30)32)10-21(27-19(17)11-24)29-9-5-6-15(29)3/h4,7-8,10,13-15H,5-6,9,11-12,24H2,1-3H3/t15-/m1/s1
Affinity DataKi:  0.0400nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Pfizer Inc.

US Patent
LigandPNGBDBM50246939(CHEMBL4072089 | US10570121, Example 110)
Show SMILES COC(C1CCN(CC1)C(C)=O)c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C26H31Cl2N3O4/c1-14-11-15(2)29-25(33)20(14)13-31-10-7-18-21(27)12-19(23(28)22(18)26(31)34)24(35-4)17-5-8-30(9-6-17)16(3)32/h11-12,17,24H,5-10,13H2,1-4H3,(H,29,33)
Affinity DataKi:  0.0400nMAssay Description:A. Compound preparation1. Prepare 10 mM stock solutions in 100% DMSO from solid material2. Serial dilute 10 mM compound stocks either 2 or 3-fold in ...More data for this Ligand-Target Pair
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519590(US11142525, Example 6 | US11142525, Example 79)
Show SMILES CNCc1nc(cc2C(=O)N(Cc12)c1cccc(n1)-c1nncn1C(C)C)N(C)C(C)C
Show InChI InChI=1S/C23H30N8O/c1-14(2)29(6)21-10-16-17(19(27-21)11-24-5)12-30(23(16)32)20-9-7-8-18(26-20)22-28-25-13-31(22)15(3)4/h7-10,13-15,24H,11-12H2,1-6H3
Affinity DataKi: <0.0500nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519699(US11142525, Example 100)
Show SMILES CC(C)N(C)c1cc2C(=O)N(Cc2c(CN)n1)c1cccc(n1)N1[C@@H](C)COC1=O
Show InChI InChI=1S/C21H26N6O3/c1-12(2)25(4)19-8-14-15(16(9-22)23-19)10-26(20(14)28)17-6-5-7-18(24-17)27-13(3)11-30-21(27)29/h5-8,12-13H,9-11,22H2,1-4H3/t13-/m0/s1
Affinity DataKi: <0.0500nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519743(US11142525, Example 144)
Show SMILES CCC(CC)n1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CNC)N2CCC[C@H]2C)C1=O
Show InChI InChI=1S/C26H34N8O/c1-5-18(6-2)34-16-28-31-25(34)21-10-7-11-23(29-21)33-15-20-19(26(33)35)13-24(30-22(20)14-27-4)32-12-8-9-17(32)3/h7,10-11,13,16-18,27H,5-6,8-9,12,14-15H2,1-4H3/t17-/m1/s1
Affinity DataKi: <0.0500nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519602(US11142525, Example 18)
Show SMILES CC[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CNC)N(C)C)C1=O
Show InChI InChI=1S/C23H27F3N8O/c1-5-14(10-23(24,25)26)34-13-28-31-21(34)17-7-6-8-19(29-17)33-12-16-15(22(33)35)9-20(32(3)4)30-18(16)11-27-2/h6-9,13-14,27H,5,10-12H2,1-4H3/t14-/m0/s1
Affinity DataKi: <0.0500nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519601(US11142525, Example 17)
Show SMILES CNCc1nc(cc2C(=O)N(Cc12)c1cccc(n1)-c1nncn1[C@@H](C)CC(F)(F)F)N(C)C
Show InChI InChI=1S/C22H25F3N8O/c1-13(9-22(23,24)25)33-12-27-30-20(33)16-6-5-7-18(28-16)32-11-15-14(21(32)34)8-19(31(3)4)29-17(15)10-26-2/h5-8,12-13,26H,9-11H2,1-4H3/t13-/m0/s1
Affinity DataKi: <0.0500nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519653(US11142525, Example 55)
Show SMILES CCCn1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CNC)N2CCC[C@H]2C)C1=O
Show InChI InChI=1S/C24H30N8O/c1-4-10-30-15-26-29-23(30)19-8-5-9-21(27-19)32-14-18-17(24(32)33)12-22(28-20(18)13-25-3)31-11-6-7-16(31)2/h5,8-9,12,15-16,25H,4,6-7,10-11,13-14H2,1-3H3/t16-/m1/s1
Affinity DataKi: <0.0600nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519673(US11142525, Example 74)
Show SMILES CNCc1nc(cc2C(=O)N(Cc12)c1cccc(n1)N1[C@@H](C)COC1=O)N(C)C(C)C
Show InChI InChI=1S/C22H28N6O3/c1-13(2)26(5)20-9-15-16(17(24-20)10-23-4)11-27(21(15)29)18-7-6-8-19(25-18)28-14(3)12-31-22(28)30/h6-9,13-14,23H,10-12H2,1-5H3/t14-/m0/s1
Affinity DataKi:  0.0600nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519770(US11142525, Example 173)
Show SMILES CC[C@H](C)n1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CNC)N(C)CC)C1=O
Show InChI InChI=1S/C23H30N8O/c1-6-15(3)31-14-25-28-22(31)18-9-8-10-20(26-18)30-13-17-16(23(30)32)11-21(29(5)7-2)27-19(17)12-24-4/h8-11,14-15,24H,6-7,12-13H2,1-5H3/t15-/m0/s1
Affinity DataKi:  0.0600nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519746(US11142525, Example 150)
Show SMILES CCC(CC)n1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CN)N(C)C(C)C)C1=O
Show InChI InChI=1S/C24H32N8O/c1-6-16(7-2)32-14-26-29-23(32)19-9-8-10-21(27-19)31-13-18-17(24(31)33)11-22(28-20(18)12-25)30(5)15(3)4/h8-11,14-16H,6-7,12-13,25H2,1-5H3
Affinity DataKi:  0.0600nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519708(US11142525, Example 109)
Show SMILES CNCc1nc(cc2C(=O)N(Cc12)c1cccc(n1)-c1nncn1C(C)C)N1CCCC1(C)C
Show InChI InChI=1S/C25H32N8O/c1-16(2)32-15-27-30-23(32)19-8-6-9-21(28-19)31-14-18-17(24(31)34)12-22(29-20(18)13-26-5)33-11-7-10-25(33,3)4/h6,8-9,12,15-16,26H,7,10-11,13-14H2,1-5H3
Affinity DataKi:  0.0600nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018830(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
Affinity DataKi: <0.0700nMAssay Description:Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...More data for this Ligand-Target Pair
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018837(CHEMBL3286827)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O
Show InChI InChI=1S/C23H22FN3O4S/c1-13-19-9-16(24)5-7-18(19)23(28)27(2)12-14-4-6-17(32(3,29)30)10-20(14)15-8-21(31-13)22(25)26-11-15/h4-11,13H,12H2,1-3H3,(H2,25,26)/t13-/m1/s1
Affinity DataKi: <0.0700nMAssay Description:Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...More data for this Ligand-Target Pair
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519599(US11142525, Example 15)
Show SMILES CNCc1nc(cc2C(=O)N(Cc12)c1cccc(n1)-c1nncn1[C@@H](C)CC(F)(F)F)N1CCCC1
Show InChI InChI=1S/C24H27F3N8O/c1-15(11-24(25,26)27)35-14-29-32-22(35)18-6-5-7-20(30-18)34-13-17-16(23(34)36)10-21(31-19(17)12-28-2)33-8-3-4-9-33/h5-7,10,14-15,28H,3-4,8-9,11-13H2,1-2H3/t15-/m0/s1
Affinity DataKi: <0.0700nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519667(US11142525, Example 68)
Show SMILES C[C@@H]1CCCN1c1cc2C(=O)N(Cc2c(CN)n1)c1cccc(n1)N1[C@@H](CF)COC1=O
Show InChI InChI=1S/C22H25FN6O3/c1-13-4-3-7-27(13)20-8-15-16(17(10-24)25-20)11-28(21(15)30)18-5-2-6-19(26-18)29-14(9-23)12-32-22(29)31/h2,5-6,8,13-14H,3-4,7,9-12,24H2,1H3/t13-,14+/m1/s1
Affinity DataKi: <0.0700nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
LigandPNGBDBM207234(US9260439, 211)
Show SMILES CC(=O)N1CC[C@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C21H28N8O2/c1-14(30)28-6-4-21(2,13-28)29-5-3-16-17(15-11-23-19(22)24-12-15)25-20(26-18(16)29)27-7-9-31-10-8-27/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)/t21-/m1/s1
Affinity DataKi:  0.0780nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018836(CHEMBL3286826)
Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12
Show InChI InChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1
Affinity DataKi: <0.0800nMAssay Description:Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...More data for this Ligand-Target Pair
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519688(US11142525, Example 89)
Show SMILES CCn1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CN)N(C)C(C)C)C1=O
Show InChI InChI=1S/C21H26N8O/c1-5-28-12-23-26-20(28)16-7-6-8-18(24-16)29-11-15-14(21(29)30)9-19(25-17(15)10-22)27(4)13(2)3/h6-9,12-13H,5,10-11,22H2,1-4H3
Affinity DataKi: <0.0800nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519597(US11142525, Example 13)
Show SMILES C[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CN)N(C)C)C1=O
Show InChI InChI=1S/C21H23F3N8O/c1-12(8-21(22,23)24)32-11-26-29-19(32)15-5-4-6-17(27-15)31-10-14-13(20(31)33)7-18(30(2)3)28-16(14)9-25/h4-7,11-12H,8-10,25H2,1-3H3/t12-/m0/s1
Affinity DataKi: <0.0800nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
LigandPNGBDBM207239(US9260439, 216)
Show SMILES CNC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C21H29N9O2/c1-21(4-6-29(13-21)20(31)23-2)30-5-3-15-16(14-11-24-18(22)25-12-14)26-19(27-17(15)30)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H,23,31)(H2,22,24,25)/t21-/m0/s1
Affinity DataKi:  0.0840nMAssay Description:Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519661(US11142525, Example 62)
Show SMILES CCCn1c(C)nnc1-c1cccc(n1)N1Cc2c(cc(nc2CNC)N2CCC[C@H]2C)C1=O
Show InChI InChI=1S/C25H32N8O/c1-5-11-32-17(3)29-30-24(32)20-9-6-10-22(27-20)33-15-19-18(25(33)34)13-23(28-21(19)14-26-4)31-12-7-8-16(31)2/h6,9-10,13,16,26H,5,7-8,11-12,14-15H2,1-4H3/t16-/m1/s1
Affinity DataKi:  0.0900nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519662(US11142525, Example 63)
Show SMILES CCCn1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CNC)N(C)C(C)C)C1=O
Show InChI InChI=1S/C23H30N8O/c1-6-10-30-14-25-28-22(30)18-8-7-9-20(26-18)31-13-17-16(23(31)32)11-21(29(5)15(2)3)27-19(17)12-24-4/h7-9,11,14-15,24H,6,10,12-13H2,1-5H3
Affinity DataKi: <0.0900nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519595(US11142525, Example 11)
Show SMILES CC(C)c1[nH]ncc1-c1cccc(n1)N1Cc2c(cc(nc2CN)N(C)C)C1=O
Show InChI InChI=1S/C21H25N7O/c1-12(2)20-14(10-23-26-20)16-6-5-7-18(24-16)28-11-15-13(21(28)29)8-19(27(3)4)25-17(15)9-22/h5-8,10,12H,9,11,22H2,1-4H3,(H,23,26)
Affinity DataKi:  0.0900nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519714(US11142525, Example 115)
Show SMILES CCn1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CNC)N2CCC[C@H]2C)C1=O
Show InChI InChI=1S/C23H28N8O/c1-4-29-14-25-28-22(29)18-8-5-9-20(26-18)31-13-17-16(23(31)32)11-21(27-19(17)12-24-3)30-10-6-7-15(30)2/h5,8-9,11,14-15,24H,4,6-7,10,12-13H2,1-3H3/t15-/m1/s1
Affinity DataKi: <0.0900nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519742(US11142525, Example 143)
Show SMILES CCC(CC)n1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CN)N2CCC[C@H]2C)C1=O
Show InChI InChI=1S/C25H32N8O/c1-4-17(5-2)33-15-27-30-24(33)20-9-6-10-22(28-20)32-14-19-18(25(32)34)12-23(29-21(19)13-26)31-11-7-8-16(31)3/h6,9-10,12,15-17H,4-5,7-8,11,13-14,26H2,1-3H3/t16-/m1/s1
Affinity DataKi:  0.0900nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519720(US11142525, Example 121)
Show SMILES CCn1c(C)nnc1-c1cccc(n1)N1Cc2c(cc(nc2CNC)N2CCC[C@H]2C)C1=O
Show InChI InChI=1S/C24H30N8O/c1-5-30-16(3)28-29-23(30)19-9-6-10-21(26-19)32-14-18-17(24(32)33)12-22(27-20(18)13-25-4)31-11-7-8-15(31)2/h6,9-10,12,15,25H,5,7-8,11,13-14H2,1-4H3/t15-/m1/s1
Affinity DataKi:  0.0900nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase kinase kinase kinase 1(Homo sapiens (Human))
PFIZER INC.

US Patent
LigandPNGBDBM519719(US11142525, Example 120)
Show SMILES CCCn1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CNC)N2CCC[C@@H]2C(F)(F)F)C1=O
Show InChI InChI=1S/C24H27F3N8O/c1-3-9-33-14-29-32-22(33)17-6-4-8-20(30-17)35-13-16-15(23(35)36)11-21(31-18(16)12-28-2)34-10-5-7-19(34)24(25,26)27/h4,6,8,11,14,19,28H,3,5,7,9-10,12-13H2,1-2H3/t19-/m1/s1
Affinity DataKi: <0.0900nMAssay Description:HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well pl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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